OD36   Click here for help

GtoPdb Ligand ID: 10406

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: OD36-induced inhibition of RIPK2 produces anti-inflammatory activity in animal models of inflammatory bowel conditions [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 60.68
Molecular weight 330.09
XLogP 3.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cc2OCCOCCNc3nc4c(c(c1)c2)cnn4cc3
Isomeric SMILES Clc1cc2OCCOCCNc3nc4c(c(c1)c2)cnn4cc3
InChI InChI=1S/C16H15ClN4O2/c17-12-7-11-8-13(9-12)23-6-5-22-4-2-18-15-1-3-21-16(20-15)14(11)10-19-21/h1,3,7-10H,2,4-6H2,(H,18,20)
InChI Key KTSDBMVHAKWDRK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-chloro-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
Database Links Click here for help
GtoPdb PubChem SID 385612168
PubChem CID 135567262
RCSB PDB Ligand B4E
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UniChem Connectivity Search for chemical match using the InChIKey KTSDBMVHAKWDRK-UHFFFAOYSA-N